[
  {
    "molid": "mol36037",
    "smiles": "CCP(=O)(CC)C(C=O)=NNc1ccc([N+](=O)[O-])cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCP(=O)(CC)C(C=O)=NNc1ccc([N+](=O)[O-])cc1",
        "std_free_energy": -5.800946235656738,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CCP(=O)(CC)C(C=O)=N[N-]c1ccc([N+](=O)[O-])cc1",
        "std_free_energy": -1.7702999114990234,
        "relative_population": 0.9951011165818184
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.27999973297119,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]